Lesson summary

Set up your first ChemApp for Python project in 5 steps!

Step 1: Anaconda installation:

Download and install Anaconda, a tool for managing Python packages and environments.

Step 2: Creating a new conda environment:

Conda is a command-line tool within Anaconda that simplifies the process of managing different Python environments and packages. To create a new environment using Conda, open the command prompt and use the appropriate command to create a new environment with a specified name (e.g. CAforFactSage) and a Python version compatible with ChemApp for Python (e.g. 3.11.3).

Step 3: Downloading and installing ChemApp for Python:

Open the Equilib module in FactSage, choose "ChemApp file," and select "Download and install ChemApp for Python."

Step 4: Converting equilibrium files with Equi2Py:

Export Equilib input from FactSage, customize the filename, and save the ChemApp file in the FactSage folder.

Step 5: Exploring your Python files:

Run the generated Python script in an Integrated Development Environment (IDE) like VS Code to obtain results from thermochemical equilibrium calculations, allowing flexibility in output formats for future reference.

Useful links:

Install Anaconda

Install Visual Studio Code

Chemapp for Python documentation